N-{2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^{9,14}]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl}acetamide

• ChemBase编号: 4737
• 分子式: C22H27NO7
• 平均质量: 417.45228
• 单一同位素质量: 417.17875221
• SMILES: c1c(cc2c(c1)OCCOCCOc1c(OCCOCCO2)cccc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cccc1
• InChI: InChI=1S/C22H27NO7/c1-17(24)23-18-6-7-21-22(16-18)30-15-11-26-9-13-28-20-5-3-2-4-19(20)27-12-8-25-10-14-29-21/h2-7,16H,8-15H2,1H3,(H,23,24)
• InChIKey: YHKGWOJTUMJPNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^{9,14}]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl}acetamide
• IUPAC传统名: N-{2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^{9,14}]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl}acetamide
• 别名: N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)acetamide

登记号

• PubChem SID: 160968169; 99443555
• PubChem CID: 3943211

理论计算性质

JChem

• Acid pKa: 14.478656
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.116516
• LogD (pH = 7.4): 2.116516
• Log P: 2.116516
• 摩尔折射率: 110.9808 cm^3
• 极化性: 42.944927 Å^3
• 极化表面积: 84.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.85
• LOG S: -4.35
• 溶解度: 1.88e-02 g/l

详细说明

DrugBank - DB07084

Drug information: experimental